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ENAMINE-ZINC03454491

 MMsINC code: MMs01453122
Type: Neutral
Formula: C14H10F3NO4S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(O)=O)c1ccc(F)c(F)c1F
InChI:   InChI=1/C14H10F3NO4S/c15-10-5-6-11(13(17)12(10)16)23(21,22)18-7-8-1-3-9(4-2-8)14(19)20/h1-6,18H,7H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.297 g/mol  logS: -3.8451  SlogP: 2.547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072579  Sterimol/B1: 2.674  Sterimol/B2: 3.13632  Sterimol/B3: 4.10383
  Sterimol/B4: 5.51261  Sterimol/L: 16.3353 
 
 Surface and Volume Properties
  Accessible surface: 511.644  Positive charged surface: 222.277  Negative charged surface: 289.367  Volume: 263
  Hydrophobic surface: 331.712  Hydrophilic surface: 179.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01453123
ENAMINE-ZINC03454491